GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-21-t4/9a-cbujohnphos-21-t4-orcasp 9a-cbujohnphos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3190 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.031655 |
| Pd1 | O2 | 2.025558 |
| Pd1 | P24 | 2.236361 |
| O2 | H3 | 0.977824 |
| O4 | H6 | 0.976119 |
| H5 | C7 | 1.100105 |
| C7 | C9 | 1.430420 |
| C7 | C8 | 1.405757 |
| C8 | C12 | 1.436915 |
| C8 | H19 | 1.100491 |
| C9 | H17 | 1.099854 |
| C9 | C10 | 1.383458 |
| C10 | H18 | 1.101448 |
| C10 | C11 | 1.434034 |
| C11 | C12 | 1.440000 |
| C11 | C16 | 1.422527 |
| C12 | C13 | 1.421319 |
| C13 | H22 | 1.100663 |
| C13 | C14 | 1.389387 |
| C14 | H23 | 1.100450 |
| C14 | C15 | 1.418471 |
| C15 | C16 | 1.389314 |
| C15 | H20 | 1.100584 |
| C16 | H21 | 1.101225 |
| P24 | C57 | 1.846065 |
| P24 | C46 | 1.849178 |
| P24 | C25 | 1.846429 |
| C25 | C26 | 1.428605 |
| C25 | C44 | 1.413404 |
| C26 | C27 | 1.489592 |
| C26 | C38 | 1.415075 |
| C27 | C36 | 1.412213 |
| C27 | C28 | 1.413894 |
| C28 | H29 | 1.100919 |
| C28 | C30 | 1.401995 |
| C30 | H31 | 1.100440 |
| C30 | C32 | 1.404418 |
| C32 | H33 | 1.100880 |
| C32 | C34 | 1.402266 |
| C34 | H35 | 1.099947 |
| C34 | C36 | 1.403196 |
| C36 | H37 | 1.095834 |
| C38 | H39 | 1.100328 |
| C38 | C40 | 1.398802 |
| C40 | C42 | 1.401568 |
| C40 | H41 | 1.100484 |
| C42 | H43 | 1.100314 |
| C42 | C44 | 1.400432 |
| C44 | H45 | 1.099013 |
| C46 | C53 | 1.553098 |
| C46 | C47 | 1.551720 |
| C46 | H56 | 1.111906 |
| C47 | C49 | 1.550901 |
| C47 | H52 | 1.107411 |
| C47 | H48 | 1.109829 |
| C49 | C53 | 1.550034 |
| C49 | H50 | 1.108195 |
| C49 | H51 | 1.108103 |
| C53 | H54 | 1.109945 |
| C53 | H55 | 1.108065 |
| C57 | C58 | 1.557872 |
| C57 | H67 | 1.108777 |
| C57 | C64 | 1.562333 |
| C58 | H59 | 1.110109 |
| C58 | H63 | 1.107762 |
| C58 | C60 | 1.552821 |
| C60 | C64 | 1.551706 |
| C60 | H61 | 1.106641 |
| C60 | H62 | 1.107846 |
| C64 | H65 | 1.109542 |
| C64 | H66 | 1.107990 |
Solvation input
| CPCM Dielectric | -0.01675067Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1777.98876106 | Eh |
| Nuclear Repulsion | 4264.61598305 | Eh |
| Electronic Energy | -6042.60474412 | Eh |
| One Electron Energy | -10972.57780459 | Eh |
| Two Electron Energy | 4929.97306048 | Eh |
| Potential Energy | -3470.47799638 | Eh |
| Kinetic Energy | 1692.48923532 | Eh |
| Virial Ratio | 2.05051703 | |
| MP2 Energy | -1780.79091426 | Eh |
| Dispersion correction | -0.067128360 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.26485 | -40.55089 | 0.71396 |
| y | -29.53903 | 29.32760 | -0.21143 |
| z | -17.30669 | 16.87253 | -0.43416 |
| μ [Debye] | 2.19087 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1777.98876106 | Eh |
| CPCM Dielectric | -0.01675067 | Eh |
| Nuclear Repulsion | 4264.61598305 | Eh |
| MP2 Energy | -1780.79091426 | Eh |
| Dispersion correction | -0.067128360 | Eh |
Report data
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